[(4R)-2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] acetate

C19H27NO4S — CID 122219523

IUPAC[(4R)-2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] acetate
SMILESCC(=O)O[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC2(CCCCC2)C1
InChIInChI=1S/C19H27NO4S/c1-15-6-8-18(9-7-15)25(22,23)20-13-17(24-16(2)21)12-19(14-20)10-4-3-5-11-19/h6-9,17H,3-5,10-14H2,1-2H3/t17-/m1/s1
InChIKeyWISMHJFHEFQWLF-QGZVFWFLSA-N
MW365.50 g/mol
LogP3.27
Rot. Bonds3

About [(4R)-2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] acetate

[(4R)-2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] acetate (PubChem CID 122219523) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is [(4R)-2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] acetate.

Molecular Properties

Compound Name[(4R)-2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] acetate
PubChem CID122219523
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Name[(4R)-2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] acetate
SMILESCC(=O)O[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC2(CCCCC2)C1
InChIInChI=1S/C19H27NO4S/c1-15-6-8-18(9-7-15)25(22,23)20-13-17(24-16(2)21)12-19(14-20)10-4-3-5-11-19/h6-9,17H,3-5,10-14H2,1-2H3/t17-/m1/s1
InChIKeyWISMHJFHEFQWLF-QGZVFWFLSA-N
XLogP3.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4R)-2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] acetate?
The IUPAC name of [(4R)-2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] acetate (CID 122219523) is [(4R)-2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] acetate.
What is the SMILES notation for [(4R)-2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] acetate?
The canonical SMILES for [(4R)-2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] acetate is CC(=O)O[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC2(CCCCC2)C1.
What is the InChIKey of [(4R)-2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] acetate?
The InChIKey is WISMHJFHEFQWLF-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-15-6-8-18(9-7-15)25(22,23)20-13-17(24-16(2)21)12-19(14-20)10-4-3-5-11-19/h6-9,17H,3-5,10-14H2,1-2H3/t17-/m1/s1.
What are the key properties of [(4R)-2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] acetate?
[(4R)-2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] acetate has a molecular weight of 365.50 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] acetate is sourced from PubChem (CID 122219523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).